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BDBM423150

E3L017809
Internal ID: BDB017809
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB017809/BDB017809.sdf
Basic Properties
Compound ID
E3L017809
Internal ID
BDB017809
Molecular formula
C32H47N5O4S
Molecular weight
597.826000
Exact mass
597.334876
XLogP
3.9267
TPSA
112.6600
HBA / HBD
7 / 3
Rotatable bonds
13
Heavy atoms / rings
42 / 4
Activity summary
IC50 < 150.00000000 nM
1 activity record(s) imported
InChIKey
UJFGLWDCOSKDAK-LXTBRXRSSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)/C=C/CN1CCOCC1)C1CCCCC1
Aliases
BDBM423150 (preferred) (2E)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(morpholin-4-yl)but-2-enamide (source_name) BDBM423150 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96GG9 DCUN1D1;DCN1;DCUN1L1;RP42;SCCRO
DCN1-like protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM423150 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM423150 Open - 10.7270/Q2CJ8GW1
PubChem CID135350803 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)/C=C/CN1CCOCC1)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017809/BDB017809.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017809/BDB017809.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017809/BDB017809.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017809/BDB017809.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017809/BDB017809.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM423150 IC50 <150 nM Uncertain DOI: 10.7270/Q2CJ8GW1 1